5-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[4,3-c]azepin-4(1H)-one

ID: ALA3609807

PubChem CID: 122187848

Max Phase: Preclinical

Molecular Formula: C30H23FN6O2S

Molecular Weight: 550.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cnc(-c2cc3nccc(Oc4ccc(N5CCCc6c(cnn6-c6ccccc6)C5=O)cc4F)c3s2)c1

Standard InChI:  InChI=1S/C30H23FN6O2S/c1-35-17-24(33-18-35)28-15-23-29(40-28)27(11-12-32-23)39-26-10-9-20(14-22(26)31)36-13-5-8-25-21(30(36)38)16-34-37(25)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-18H,5,8,13H2,1H3

Standard InChI Key:  BXBIAORMFZJTAV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3609807

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 550.62

Molecular Weight (Monoisotopic): 550.1587

AlogP: 6.41

#Rotatable Bonds: 5

Polar Surface Area: 78.07

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.27

CX LogP: 5.09

CX LogD: 5.08

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.42

References

1. Raeppel SL, Therrien E, Raeppel F..  (2015)  Design and synthesis of constrained analogs of LCRF-0004 as potent RON tyrosine kinase inhibitors.,  25  (17): [PMID:26112445] [10.1016/j.bmcl.2015.06.034]

Source

Source(1):

• Scientific Literature